ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 858713
• Molecular Formular: C21H25F2N3O2S
• Molecular Mass: 421.5039064
• Monoisotopic Mass: 421.1635545
• SMILES: C1(C(=O)OCC)(Cc2c(cc(cc2)F)F)CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(nc1)SC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H25F2N3O2S/c1-3-28-19(27)21(10-16-5-6-17(22)9-18(16)23)7-4-8-26(14-21)13-15-11-24-20(29-2)25-12-15/h5-6,9,11-12H,3-4,7-8,10,13-14H2,1-2H3
• InChIKey: BGBMPEIEYACYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-(2,4-difluorobenzyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7181365
• LogD (pH = 7.4): 4.2251143
• Log P: 4.4496465
• Molar Refractivity: 111.3453 cm^3
• Polarizability: 42.390995 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.47
• LOG S: -3.94
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5